ergo
integrals_1el_potential_prep.h File Reference

Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V. More...

#include "basisinfo.h"
#include <algorithm>

Go to the source code of this file.

Classes

struct  DistributionSpecStructWithIndexes2
 
struct  group_struct
 
struct  maxMomentVectorNormStruct
 
struct  SetOfDistrsForVInfo
 
struct  SetOfDistrsForV
 

Functions

void organize_distrs_for_V (const IntegralInfo &integralInfo, SetOfDistrsForV &setOfDistrsForV, const std::vector< DistributionSpecStructWithIndexes2 > &inputList, ergo_real threshold, ergo_real maxCharge)
 
template<typename DistributionSpecStructType >
int compare_distrs (const void *p1, const void *p2)
 
template<typename DistributionSpecStructType >
bool compare_distrs_bool (const DistributionSpecStructType &p1, const DistributionSpecStructType &p2)
 
template<typename DistributionSpecStructType >
int sort_distr_list (DistributionSpecStructType *list, int n)
 

Detailed Description

Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V.

Author
: Elias Rudberg responsible

Function Documentation

◆ compare_distrs()

template<typename DistributionSpecStructType >
int compare_distrs ( const void *  p1,
const void *  p2 
)

◆ compare_distrs_bool()

template<typename DistributionSpecStructType >
bool compare_distrs_bool ( const DistributionSpecStructType &  p1,
const DistributionSpecStructType &  p2 
)

◆ organize_distrs_for_V()

◆ sort_distr_list()

template<typename DistributionSpecStructType >
int sort_distr_list ( DistributionSpecStructType *  list,
int  n 
)